2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

C20H23N3O3S — CID 55471279

IUPAC2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O3S/c1-23(13-20(25)22-18-5-3-4-6-19(18)27-2)12-16(24)14-26-17-9-7-15(11-21)8-10-17/h3-10,16,24H,12-14H2,1-2H3,(H,22,25)
InChIKeyPSPPFPPEVCKORA-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.59
Rot. Bonds9

About 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 55471279) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID55471279
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O3S/c1-23(13-20(25)22-18-5-3-4-6-19(18)27-2)12-16(24)14-26-17-9-7-15(11-21)8-10-17/h3-10,16,24H,12-14H2,1-2H3,(H,22,25)
InChIKeyPSPPFPPEVCKORA-UHFFFAOYSA-N
XLogP2.59
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 42926027
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]-methylamino]-N-phenylacetamide
CID 110888444
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
methyl 2-methyl-3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoate
CID 60704243
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8010854
N-(3-ethynylphenyl)-2-[(2-hydroxy-3-phenoxypropyl)-methylamino]acetamide
CID 110898643
N-tert-butyl-2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]-methylamino]acetamide
CID 110882203
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-(2-methoxyphenyl)acetamide
CID 62016325
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 55471279) is 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is PSPPFPPEVCKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-23(13-20(25)22-18-5-3-4-6-19(18)27-2)12-16(24)14-26-17-9-7-15(11-21)8-10-17/h3-10,16,24H,12-14H2,1-2H3,(H,22,25).
What are the key properties of 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 55471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).